13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

C20H27N5O3S — CID 4973233

IUPAC13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(C(=O)N(CCO)CCO)nc4c23)C1
InChIInChI=1S/C20H27N5O3S/c1-20(2,3)12-4-5-13-14(10-12)29-18-15(13)17-22-16(23-25(17)11-21-18)19(28)24(6-8-26)7-9-27/h11-12,26-27H,4-10H2,1-3H3
InChIKeyXEMVAKYUCVRRBA-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.92
Rot. Bonds5

About 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (PubChem CID 4973233) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.

Molecular Properties

Compound Name13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
PubChem CID4973233
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(C(=O)N(CCO)CCO)nc4c23)C1
InChIInChI=1S/C20H27N5O3S/c1-20(2,3)12-4-5-13-14(10-12)29-18-15(13)17-22-16(23-25(17)11-21-18)19(28)24(6-8-26)7-9-27/h11-12,26-27H,4-10H2,1-3H3
InChIKeyXEMVAKYUCVRRBA-UHFFFAOYSA-N
XLogP1.92
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide with MolForge

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Related Compounds

13-tert-butyl-N,N-bis(2-methoxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4898747
[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2038463
(13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4895975
(13S)-13-tert-butyl-N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2028040
(14S)-N-benzyl-N-(2-hydroxyethyl)-14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032070
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317
(13R)-13-tert-butyl-4-[(4-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2002516
13-tert-butyl-4-(4-chloro-1-ethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573531
13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
(13R)-13-tert-butyl-4-[(2-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2026256
2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 3189348
(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 40906600

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The IUPAC name of 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (CID 4973233) is 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.
What is the SMILES notation for 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The canonical SMILES for 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is CC(C)(C)C1CCc2c(sc3ncn4nc(C(=O)N(CCO)CCO)nc4c23)C1.
What is the InChIKey of 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The InChIKey is XEMVAKYUCVRRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-20(2,3)12-4-5-13-14(10-12)29-18-15(13)17-22-16(23-25(17)11-21-18)19(28)24(6-8-26)7-9-27/h11-12,26-27H,4-10H2,1-3H3.
What are the key properties of 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is sourced from PubChem (CID 4973233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).