(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

C22H23N5O2S — CID 2032070

IUPAC(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
SMILESC[C@H]1CCc2sc3ncn4nc(C(=O)N(CCO)Cc5ccccc5)nc4c3c2C1
InChIInChI=1S/C22H23N5O2S/c1-14-7-8-17-16(11-14)18-20-24-19(25-27(20)13-23-21(18)30-17)22(29)26(9-10-28)12-15-5-3-2-4-6-15/h2-6,13-14,28H,7-12H2,1H3/t14-/m0/s1
InChIKeyQLCAGYIWIAJCSJ-AWEZNQCLSA-N
MW421.53 g/mol
LogP3.10
Rot. Bonds5

About (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

(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 (PubChem CID 2032070) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2032070
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESC[C@H]1CCc2sc3ncn4nc(C(=O)N(CCO)Cc5ccccc5)nc4c3c2C1
InChIInChI=1S/C22H23N5O2S/c1-14-7-8-17-16(11-14)18-20-24-19(25-27(20)13-23-21(18)30-17)22(29)26(9-10-28)12-15-5-3-2-4-6-15/h2-6,13-14,28H,7-12H2,1H3/t14-/m0/s1
InChIKeyQLCAGYIWIAJCSJ-AWEZNQCLSA-N
XLogP3.10
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
3-(14-methyl-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)propanoic acid
CID 4885987
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
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
CID 4890563
(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
N-benzyl-N-(2-hydroxyethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 78855258
N-benzyl-N-(2-hydroxyethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 78796020
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 9370177
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide
CID 3186874
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCc2sc3ncn4nc(C(=O)N(CCO)Cc5ccccc5)nc4c3c2C1.
What is the InChIKey of (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?
The InChIKey is QLCAGYIWIAJCSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-7-8-17-16(11-14)18-20-24-19(25-27(20)13-23-21(18)30-17)22(29)26(9-10-28)12-15-5-3-2-4-6-15/h2-6,13-14,28H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2032070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).