(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen

C24H37N7O2S — CID 155589596

IUPAC(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)[C@H](C)N(C)C(=O)C=C)nc(C)n2)s1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H31N7O2S.3H2/c1-7-10-18(11-8-2)19-15-27-24(34-19)30-21-14-20(28-17(5)29-21)25-12-13-26-23(33)16(4)31(6)22(32)9-3;;;/h7-11,14-16H,1,3,12-13H2,2,4-6H3,(H,26,33)(H2,25,27,28,29,30);3*1H/b11-8-,18-10+;;;/t16-;;;/m0.../s1
InChIKeyBTGNNGGCTXWSIW-VNJFRERVSA-N
MW487.67 g/mol
LogP4.43
Rot. Bonds12

About (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen

(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen (PubChem CID 155589596) has the molecular formula C24H37N7O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen
PubChem CID155589596
Molecular FormulaC24H37N7O2S
Molecular Weight487.67 g/mol
Exact Mass487.27
IUPAC Name(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)[C@H](C)N(C)C(=O)C=C)nc(C)n2)s1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H31N7O2S.3H2/c1-7-10-18(11-8-2)19-15-27-24(34-19)30-21-14-20(28-17(5)29-21)25-12-13-26-23(33)16(4)31(6)22(32)9-3;;;/h7-11,14-16H,1,3,12-13H2,2,4-6H3,(H,26,33)(H2,25,27,28,29,30);3*1H/b11-8-,18-10+;;;/t16-;;;/m0.../s1
InChIKeyBTGNNGGCTXWSIW-VNJFRERVSA-N
XLogP4.43
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen?
The IUPAC name of (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen (CID 155589596) is (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen is C=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)[C@H](C)N(C)C(=O)C=C)nc(C)n2)s1.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen?
The InChIKey is BTGNNGGCTXWSIW-VNJFRERVSA-N. The full InChI is InChI=1S/C24H31N7O2S.3H2/c1-7-10-18(11-8-2)19-15-27-24(34-19)30-21-14-20(28-17(5)29-21)25-12-13-26-23(33)16(4)31(6)22(32)9-3;;;/h7-11,14-16H,1,3,12-13H2,2,4-6H3,(H,26,33)(H2,25,27,28,29,30);3*1H/b11-8-,18-10+;;;/t16-;;;/m0.../s1.
What are the key properties of (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen?
(2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen has a molecular weight of 487.67 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen is sourced from PubChem (CID 155589596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).