N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

C26H34N4O3S — CID 163083148

IUPACN-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34N4O3S/c1-6-13-30(5)24(33)15(2)18-7-10-26(4)14-19-21(16(3)20(26)22(18)31)28-25(34-19)29-23(32)17-8-11-27-12-9-17/h6,8-9,11-12,15-16,18,20,22,31H,1,7,10,13-14H2,2-5H3,(H,28,29,32)/t15-,16+,18-,20+,22-,26+/m0/s1
InChIKeyRVKZNSBJKHFDRN-OOYUMJCBSA-N
MW482.65 g/mol
LogP4.12
Rot. Bonds6

About N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (PubChem CID 163083148) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
PubChem CID163083148
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC NameN-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34N4O3S/c1-6-13-30(5)24(33)15(2)18-7-10-26(4)14-19-21(16(3)20(26)22(18)31)28-25(34-19)29-23(32)17-8-11-27-12-9-17/h6,8-9,11-12,15-16,18,20,22,31H,1,7,10,13-14H2,2-5H3,(H,28,29,32)/t15-,16+,18-,20+,22-,26+/m0/s1
InChIKeyRVKZNSBJKHFDRN-OOYUMJCBSA-N
XLogP4.12
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (CID 163083148) is N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is RVKZNSBJKHFDRN-OOYUMJCBSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-6-13-30(5)24(33)15(2)18-7-10-26(4)14-19-21(16(3)20(26)22(18)31)28-25(34-19)29-23(32)17-8-11-27-12-9-17/h6,8-9,11-12,15-16,18,20,22,31H,1,7,10,13-14H2,2-5H3,(H,28,29,32)/t15-,16+,18-,20+,22-,26+/m0/s1.
What are the key properties of N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 163083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).