15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide

C21H20N4O3S — CID 5261471

IUPAC15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3nccs3)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C21H20N4O3S/c1-19(2)20(3)4-5-21(19,17(26)25-18-22-6-7-29-18)16-15(20)23-11-8-13-14(28-10-27-13)9-12(11)24-16/h6-9H,4-5,10H2,1-3H3,(H,22,25,26)
InChIKeyVWBPBSCCDPQUBO-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.78
Rot. Bonds2

About 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide

15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide (PubChem CID 5261471) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide.

Molecular Properties

Compound Name15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
PubChem CID5261471
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3nccs3)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C21H20N4O3S/c1-19(2)20(3)4-5-21(19,17(26)25-18-22-6-7-29-18)16-15(20)23-11-8-13-14(28-10-27-13)9-12(11)24-16/h6-9H,4-5,10H2,1-3H3,(H,22,25,26)
InChIKeyVWBPBSCCDPQUBO-UHFFFAOYSA-N
XLogP3.78
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261536
N-(3,5-dichloro-2-pyridinyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261542
N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261645
6,7-dichloro-12,15,15-trimethyl-N-pyridin-2-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5197303
12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728782
6,7-dichloro-N',N',12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 5197099
N-(2,5-dichlorophenyl)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 3262284
N'-tert-butyl-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
CID 3252140
(1R,12S)-N,N,6,7,12,15,15-heptamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 6543907
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
N-(2,6-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5161943
N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 5186536

Frequently Asked Questions

What is the IUPAC name of 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The IUPAC name of 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide (CID 5261471) is 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide.
What is the SMILES notation for 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The canonical SMILES for 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3nccs3)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C.
What is the InChIKey of 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The InChIKey is VWBPBSCCDPQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-19(2)20(3)4-5-21(19,17(26)25-18-22-6-7-29-18)16-15(20)23-11-8-13-14(28-10-27-13)9-12(11)24-16/h6-9H,4-5,10H2,1-3H3,(H,22,25,26).
What are the key properties of 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18,18-trimethyl-N-(1,3-thiazol-2-yl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide is sourced from PubChem (CID 5261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).